4-[(tert-butoxy)methyl]oxan-4-amine

• ChemBase ID: 799574
• Molecular Formular: C10H21NO2
• Molecular Mass: 187.27924
• Monoisotopic Mass: 187.15722892
• SMILES: O1CCC(CC1)(N)COC(C)(C)C
• Canonical SMILES: CC(OCC1(N)CCOCC1)(C)C
• InChI: InChI=1S/C10H21NO2/c1-9(2,3)13-8-10(11)4-6-12-7-5-10/h4-8,11H2,1-3H3
• InChIKey: FXLAEAXJZOUZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butoxy)methyl]oxan-4-amine
• IUPAC Traditional name: 4-(tert-butoxymethyl)oxan-4-amine
• Synonyms: 4-(tert-butoxymethyl)tetrahydro-2H-pyran-4-amine

Database IDs

• CAS Number: 951625-96-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7477758
• LogD (pH = 7.4): -2.1120348
• Log P: 0.2664801
• Molar Refractivity: 53.133 cm^3
• Polarizability: 21.329054 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%